Allen-Tildesley / dataLinks
Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Clone or download" button, or follow the "...releases" link below.
☆15Updated 8 years ago
Alternatives and similar repositories for data
Users that are interested in data are comparing it to the libraries listed below
Sorting:
- Tracking citations of atomistic simulation engines☆26Updated last week
- ☆45Updated 5 years ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆20Updated 3 years ago
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆19Updated last year
- Code and examples to compute IR spectra from normal mode analysis☆15Updated 3 years ago
- Convert files from the ATB repository to LAMMPS format☆22Updated 4 months ago
- A force field for the simulation of inorganic-organic interfaces (INTERFACE-CHARMM, INTERFACE-PCFF)☆19Updated last year
- ☆30Updated 3 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆15Updated last year
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆76Updated last week
- Python interface for Enhanced Monte Carlo (EMC)☆22Updated 2 months ago
- ☆20Updated 4 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 3 months ago
- zeo++ fork of the LSMO☆21Updated 3 years ago
- Tutorials showcasing various capabilities of Libra☆24Updated this week
- LAMMPS plugin for AiiDA☆26Updated 2 weeks ago
- Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab☆11Updated 2 weeks ago
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated last year
- Tool for finding atomic environments in crystal structures☆22Updated 7 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 5 months ago
- Convert PDB files to LAMMPS data and force field files.☆19Updated 8 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆45Updated last month
- Encoding chemistry to interpret crystallographic data☆27Updated last week
- Repository for material from the 2020 MC/MD Summer Workshop☆13Updated last year
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆19Updated 3 months ago
- ☆50Updated last week
- ☆25Updated 2 years ago
- Interactive tutorials for the PIMD Massive Open Online Course☆24Updated 2 years ago